acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde

C34H42N6O6 — CID 86589014

About acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde

acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde (PubChem CID 86589014) has the molecular formula C34H42N6O6 and a molecular weight of 630.75 g/mol. Its IUPAC name is acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde.

Molecular Properties

• Compound Name: acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
• PubChem CID: 86589014
• Molecular Formula: C34H42N6O6
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.32
• IUPAC Name: acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
• SMILES: CC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(C=O)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C30H34N6O2.2C2H4O2/c1-34-13-15-35(16-14-34)23-8-10-24(11-9-23)36-18-26(28-29(31)32-20-33-30(28)36)21-7-12-27(22(17-21)19-37)38-25-5-3-2-4-6-25;2*1-2(3)4/h2-7,12,17-20,23-24H,8-11,13-16H2,1H3,(H2,31,32,33);2*1H3,(H,3,4)
• InChIKey: HIIDQDMHXVNWET-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 164.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde?

The IUPAC name of acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde (CID 86589014) is acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde.

What is the SMILES notation for acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde?

The canonical SMILES for acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde is CC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(C=O)c4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde?

The InChIKey is HIIDQDMHXVNWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2.2C2H4O2/c1-34-13-15-35(16-14-34)23-8-10-24(11-9-23)36-18-26(28-29(31)32-20-33-30(28)36)21-7-12-27(22(17-21)19-37)38-25-5-3-2-4-6-25;2*1-2(3)4/h2-7,12,17-20,23-24H,8-11,13-16H2,1H3,(H2,31,32,33);2*1H3,(H,3,4).

What are the key properties of acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde?

acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde has a molecular weight of 630.75 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde is sourced from PubChem (CID 86589014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).